| 八元瓜环和盐酸小檗碱主客体分子包结模式的研究 |
| |
| 引用本文： | 张丽君,董南,孙涛.八元瓜环和盐酸小檗碱主客体分子包结模式的研究[J].贵州大学学报(自然科学版),2012,29(3):19-21. |
| |
| 作者姓名： | 张丽君 董南 孙涛 |
| |
| 作者单位： | 1. 贵州大学化学与化工学院,贵州贵阳,550025
2. 贵州大学化学与化工学院,贵州贵阳550025;贵州省大环化学及超分子化学重点实验室,贵州贵阳550025 |
| |
| 基金项目： | 贵州省自然科学基金资助项目 |
| |
| 摘 要： | 利用半经验量子化学PM6算法对八元瓜环和盐酸小檗碱包结物的可能结构进行了理论计算。从2种可能结构分析主客体在包结物中的作用得出:盐酸小檗碱作为客体分子与主体八元瓜环通过不同官能团作用可形成稳定性不同的包结物,其中以盐酸小檗碱的异喹啉环插入到八元瓜环分子的腔体的模式最稳定。核磁氢谱的实验结果,证实了这一包结模式,同时也证实八元瓜环和盐酸小檗碱形成包结比为1∶1的包结配合物。
|
| 关 键 词： | 八元瓜环 盐酸小檗碱 半经验量子化学PM6算法 包结模式 |
Investigation of Interaction Models Between Berberine Hydrochloride and Cucurbit(N =8)Uril Inclusion Complex |
| |
| ZHANG Li-jun
,
DONG Nan
,
SUN Tao.Investigation of Interaction Models Between Berberine Hydrochloride and Cucurbit(N =8)Uril Inclusion Complex[J].Journal of Guizhou University(Natural Science),2012,29(3):19-21. |
| |
| Authors: | ZHANG Li-jun DONG Nan SUN Tao |
| |
| Institution: | 1(1.School of Chemistry and Chemical Engineering,Guizhou University,Guiyang 550025,China;2.Laboratory of Macrocyclic and Supramolecular Chemistry of Guizhou Province,Guizhou University,Guiyang 550025,China) |
| |
| Abstract: | Possible interaction models of BER/Q8 inclusion complex were investigated by semi-empirical quantum chemistry method PM6.A comparison was made among the different structures by an analysis of the interaction between the host and guest molecules.It is concluded that the molecular model of isoquinoline ring of the BER molecule encapsulated in the Q8] cavity was optimal theoretically.According to the experiment results of 1H-NMR,the molecular model of isoquinoline ring of the BER molecule encapsulated in the Q8] cavity was affirmed.Meanwhile,BER/Q8 inclusion complexes formed with a ratio of 1：1 was approved too. |
| |
| Keywords: | cucurbit[ 8 ] turil berberine hydrochloride semi-empirical quantum chemistry method PM6 inter-action model |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ |
